Publications

25 results at ACS Fall 2025

Dynamic Multimodal Fusion for Robust Molecular Representation Learning
- - Indra Priyadarsini S
  - Seiji Takeda
  - et al.
- 2025
- ACS Fall 2025
Scientific research with AI co-participation in chemistry: Prompt engineering and AI ethical challenges in the scientific discovery process
- - Juliana Jansen Ferreira
  - Vinicius Segura
  - et al.
- 2025
- ACS Fall 2025
AI, Physics-Based Models, and the Complex and Complicated Nature of Drug Design
- - Wendy Cornell
- 2025
- ACS Fall 2025
Investigating the role of activation in CO2 and N2 adsorption in Flexible MOFs
- - Geisa Lima
  - Matheus Esteves Ferreira
  - et al.
- 2025
- ACS Fall 2025
Hybrid quantum-classical simulation of periodic materials
- - Rodrigo Neumann Barros Ferreira
  - Alan Duriez
  - et al.
- 2025
- ACS Fall 2025
Vibrational analysis of gas adsorption in metal-organic frameworks
- - Pamela Costa Carvalho
  - Matheus Esteves Ferreira
  - et al.
- 2025
- ACS Fall 2025
A Discrete Diffusion Model for de novo Molecular Generation with Continuous Property Guidance
- - Partha Suryanarayanan
  - Shreyans Sethi
  - et al.
- 2025
- ACS Fall 2025
Molecular diffusion enhanced performance evaluation of metal-organic frameworks for CO2 capture
- - Rodrigo Neumann Barros Ferreira
  - Yogesh Joshi
  - et al.
- 2025
- ACS Fall 2025
How to generalize machine learning models to both canonical and non-canonical peptides
- - Raúl Fernández Díaz
  - Rodrigo Ochoa
  - et al.
- 2025
- ACS Fall 2025
Raman Spectrum Prediction from Crystallographic Information with Graph Neural Networks
- - Ademir Ferreira Da Silva
  - Matheus Esteves Ferreira
  - et al.
- 2025
- ACS Fall 2025